7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene

C17H22BrNO — CID 176909645

IUPAC7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
SMILESCCC1CCC2(N=C(c3ccc(Br)cc3)CC2(C)C)O1
InChIInChI=1S/C17H22BrNO/c1-4-14-9-10-17(20-14)16(2,3)11-15(19-17)12-5-7-13(18)8-6-12/h5-8,14H,4,9-11H2,1-3H3
InChIKeyCCPARLDPEHQCKE-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.95
Rot. Bonds2

About 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene

7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene (PubChem CID 176909645) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene.

Molecular Properties

Compound Name7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
PubChem CID176909645
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
SMILESCCC1CCC2(N=C(c3ccc(Br)cc3)CC2(C)C)O1
InChIInChI=1S/C17H22BrNO/c1-4-14-9-10-17(20-14)16(2,3)11-15(19-17)12-5-7-13(18)8-6-12/h5-8,14H,4,9-11H2,1-3H3
InChIKeyCCPARLDPEHQCKE-UHFFFAOYSA-N
XLogP4.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909629
7-(4-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909633
7-(3-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909635
6-(4-Bromophenyl)-2-ethoxy-2,3,4,5-tetrahydropyridine
CID 17958186
(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole
CID 58681067
(5R)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole
CID 58836507
5-(2-bromophenyl)-2-(4-tert-butyl-6-ethoxycyclohepta-1,3,5-trien-1-yl)-3,4-dihydro-2H-pyrrole
CID 142175422
2-Ethyl-9,9-dimethyl-7-phenyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909624
7-(4-Bromophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909627
7-(4-Ethylphenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909631
7-(3-Bromophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909636
9,9-Dimethyl-7-phenyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909638

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene?
The IUPAC name of 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene (CID 176909645) is 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene.
What is the SMILES notation for 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene?
The canonical SMILES for 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene is CCC1CCC2(N=C(c3ccc(Br)cc3)CC2(C)C)O1.
What is the InChIKey of 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene?
The InChIKey is CCPARLDPEHQCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-4-14-9-10-17(20-14)16(2,3)11-15(19-17)12-5-7-13(18)8-6-12/h5-8,14H,4,9-11H2,1-3H3.
What are the key properties of 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene?
7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene has a molecular weight of 336.27 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-2-ethyl-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene is sourced from PubChem (CID 176909645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).